MMsINC Database Search


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MMsINC code: MMs01130355

Type: Neutral
Formula: C₁₈H₂₈N₄O₅

SMILES:

O(C(=O)CNC(=O)Nc1cc(C(=O)NCCCOC)c(N(C)C)cc1)CC

InChI:

InChI=1/C18H28N4O5/c1-5-27-16(23)12-20-18(25)21-13-7-8-15(22(2)3)14(11-13)17(24)19-9-6-10-26-4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,19,24)(H2,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.044 kcal/mol

Physical Properties
Molecular Weight: 380.445 g/mol	logS: -2.58152	SlogP: 1.2035	Reactive groups: 1

Topological Properties
Globularity: 0.0319885	Sterimol/B1: 3.36717	Sterimol/B2: 3.7461	Sterimol/B3: 7.31803
Sterimol/B4: 8.35595	Sterimol/L: 18.7962

Surface and Volume Properties
Accessible surface: 734.413	Positive charged surface: 594.208	Negative charged surface: 140.205	Volume: 368.5
Hydrophobic surface: 556.229	Hydrophilic surface: 178.184

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.